55676195 -OEChem-04252421223D 53 55 0 0 0 0 0 0 0999 V2000 -0.7132 2.5837 2.1702 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -0.0805 -2.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -0.9441 -0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 1.6312 0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -1.6474 -2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.3489 -1.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 1.9615 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -1.4563 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 2.9842 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 2.7069 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 1.1170 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 1.8333 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -2.6978 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 0.3269 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 1.9281 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -2.5239 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 0.8583 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 0.6836 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 3.1329 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 0.1661 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -1.0334 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4624 -0.2673 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -0.0084 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -2.2021 2.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -2.6839 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -2.0402 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -2.5218 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -2.1999 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 0.3962 -3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3927 -1.3517 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 3.0961 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 3.9435 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -3.0620 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -3.4471 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 0.4002 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 0.4718 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 1.2182 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 1.6400 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 0.8274 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 3.7202 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 -0.8590 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 -0.3206 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -2.0728 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.9373 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -1.7910 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -2.6480 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -2.0878 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 1.4894 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -0.0858 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 0.1113 -4.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2734 -1.8737 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 -0.4915 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 -2.0675 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 30 1 0 0 0 0 4 15 2 0 0 0 0 5 21 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 55676195 > 1.2 > 2 126 93 119 72 135 71 129 150 102 167 170 30 80 55 105 100 101 141 54 89 24 130 134 46 183 33 140 124 81 13 47 182 39 172 139 97 142 99 107 79 36 164 62 155 197 14 58 70 193 196 115 29 76 78 199 194 83 181 109 37 95 96 44 19 75 69 73 190 175 158 160 20 88 94 177 87 151 48 50 111 12 133 171 15 42 110 114 7 161 146 173 149 178 153 137 166 125 157 163 169 116 57 28 185 174 147 31 127 198 32 145 165 18 68 104 192 10 186 17 49 106 51 67 156 60 122 200 16 5 117 191 65 91 103 26 63 61 176 77 187 52 11 132 123 152 159 92 118 154 1 41 168 113 34 136 120 56 143 144 85 90 82 184 43 189 25 23 45 74 66 179 8 38 22 4 112 3 86 64 53 35 180 27 108 84 162 188 138 148 195 40 59 121 6 21 131 128 98 9 > 41 1 -0.08 10 0.05 11 0.05 12 0.33 13 0.44 14 0.36 15 0.57 16 -0.14 17 -0.15 18 -0.15 19 -0.11 2 -0.36 20 0.08 21 0.57 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.73 7 -0.57 8 -0.73 9 0.24 > 11 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 1 7 10 12 19 rings 6 11 17 18 20 22 23 rings 6 16 24 25 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03518D2300000002 > 82.797 > 50.753 > 11135609 187 18337116772983988153 12156800 1 14610321196372879752 12166972 35 17749671762639031802 12597179 24 17697020797918569504 12838863 1 18408879625687527578 13617811 41 17168141287163849447 14114207 22 17246623250196266040 14251757 17 18334579061565377522 14787075 74 18260840275773742283 14931854 50 18336844021654671980 15001296 14 17987789851870681359 15721738 202 17917726707612332387 17492 54 18187941568346325570 1813 80 17774989164550540863 19026451 147 18340474578552735254 20764821 26 18195260020957070194 20775438 99 18200581626860506046 235170 7 17385729101223029964 238 59 18041560243935019556 3298306 158 18187072992667472993 437795 51 18335153024559004547 4409770 3 16182956065799211328 463206 1 18129940199287005140 469060 322 16158264045421454139 59755656 215 18114740538482517723 6287921 2 17769108842883955898 6669772 16 18265329702130049920 9981440 41 15760459875694749209 > 582.82 10.55 4.07 2.52 6.77 0.47 1.36 -3.08 4.62 -3.75 -1.98 1.14 0.03 -0.01 > 1227.16 > 330.2 > 2 5 10 $$$$